Molecule card · MolClass #41953

14742411

14742411: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14742411Mitochondrial Fusion · compound_name
MolClass ID: 41953
InChIKey: SHYFJMRMOTUTMX-HDLAMYINSA-N
Canonical SMILES: CCOC(=O)C3(C#N)(C1C=CC(=CN1C(C(N)=O)C3(c2ccc(c(c2)Cl)Cl))C(C)=O)
Standard InChI: InChI=1S/C21H19Cl2N3O4/c1-3-30-20(29)21(10-24)16-7-5-13(11(2)27)9-26(16)18(19(25)28)17(21)12-4-6-14(22)15(23)8-12/h4-9,16-18H,3H2,1-2H3,(H2,25,28)/t16-,17?,18+,21+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2CN3C=CC=CC3C2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

857881#41871
857017#43153

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.556; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14742411